[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol

C9H16ClNO — CID 77051404

IUPAC[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO/c10-5-1-2-6-11-7-3-4-9(11)8-12/h1-2,9,12H,3-8H2
InChIKeyCOTSDRDAAMRXOS-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.24
Rot. Bonds4

About [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol

[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol (PubChem CID 77051404) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol
PubChem CID77051404
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO/c10-5-1-2-6-11-7-3-4-9(11)8-12/h1-2,9,12H,3-8H2
InChIKeyCOTSDRDAAMRXOS-UHFFFAOYSA-N
XLogP1.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol (CID 77051404) is [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol is OCC1CCCN1CC=CCCl.
What is the InChIKey of [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol?
The InChIKey is COTSDRDAAMRXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-5-1-2-6-11-7-3-4-9(11)8-12/h1-2,9,12H,3-8H2.
What are the key properties of [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol?
[1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol has a molecular weight of 189.69 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobut-2-enyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 77051404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).